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Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study
Zhao, Guang-Jiu; Han, Ke-Li; Han KL(韩克利); Han KL(韩克利)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2007-04-05
DOI10.1021/jp068420j
111期:13页:2469-2474
收录类别SCI
文章类型Article
部门归属11
项目归属1101
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]FEMTOSECOND VIBRATIONAL SPECTROSCOPY ; DENSITY-FUNCTIONAL METHODS ; EXCITED-STATE ; PUMP-PROBE ; AB-INITIO ; ELECTRONIC EXCITATION ; SOLVATION DYNAMICS ; ANTHRANILIC ACID ; BONDED COMPLEXES ; CONDENSED-PHASE
英文摘要To study the early time hydrogen-bonding dynamics of chromophore in hydrogen-donating solvents upon photoexcitation, the infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited states have been calculated using the time-dependent density functional theory (TDDFT) method. The hydrogen-bonding dynamics in electronically excited states can be widely monitored by the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds. In this study, we have demonstrated that the intermolecular hydrogen bonds between coumarin 102 (C102) and hydrogen-donating solvents are strengthened in the early time of photoexcitation to the electronically excited state by theoretically monitoring the stretching modes of C = O and H-O groups. This is significantly contrasted with the ultrafast hydrogen bond cleavage taking place within a 200-fs time scale upon electronic excitation, proposed in many femtosecond time-resolved vibrational spectroscopy experiments. The transient hydrogen bond strengthening behaviors in excited states of chromophores in hydrogen-donating solvents, which we have demonstrated here for the first time, may take place widely in many other systems in solution and are very important to explain the fluorescence-quenching phenomena associated with some radiationless deactivation processes, for example, the ultrafast solute-solvent intermolecular electron transfer and the internal conversion process from the fluorescent state to the ground state.
语种英语
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WOS记录号WOS:000245259200004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/98551
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利); Han KL(韩克利)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
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Zhao, Guang-Jiu,Han, Ke-Li,Han KL,et al. Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(13):2469-2474.
APA Zhao, Guang-Jiu,Han, Ke-Li,韩克利,&韩克利.(2007).Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study.JOURNAL OF PHYSICAL CHEMISTRY A,111(13),2469-2474.
MLA Zhao, Guang-Jiu,et al."Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study".JOURNAL OF PHYSICAL CHEMISTRY A 111.13(2007):2469-2474.
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